PUB - Publikationen an der Universität Bielefeld

The existence of the C-2v symmetric closed-shell di[gold(1)]hydronium cation [Au2H](+) (1), is predicted. It is shown that I is the smallest possible molecular species containing aurophilic contacts. Equilibrium structural parameters, vibrational frequencies and formation energies of I from Au+ and AuH, have been calculated, employing a series of highly correlated but available standard relativistic ab initio methods up to CCSD(T) level of theory and all-electron basis sets of quadruple-zeta quality with double polarizations. Relativistic effects have been taken into account by employing pseudorelativistic electron core potentials (ECP) or a scalar relativistic treatment using a Douglas-Kroll-Hess Hamiltonian of 2nd, 3rd and 4th order (DKH2, DKH3, DKH4).